butafenacil_CONF721_octanol

Title:	butafenacil_CONF721_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364813
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H18ClF3N2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
butafenacil_CONF721_octanol
Cl	3.281323	-3.143786	-0.405887
F	-6.346497	1.502332	0.104401
F	-6.782161	0.299325	-1.612627
F	-7.018526	-0.535577	0.345839
O	3.565325	-0.243732	-0.360768
O	4.627280	2.799505	0.947967
O	-2.328363	-1.301714	1.774809
O	-2.234067	-0.977475	-2.736875
O	3.453419	2.468299	-0.921839
O	2.197474	0.682067	1.139562
N	-2.273178	-1.111523	-0.475550
N	-4.166982	-0.447687	0.751158
C	4.659274	0.614011	0.021773
C	-0.927499	-1.587886	-0.468219
C	-4.815146	-0.208134	-0.434592
C	-2.890890	-0.978315	0.753936
C	5.693113	0.449131	-1.084364
C	5.232751	0.177771	1.360611
C	1.417272	-1.159549	-0.119006
C	0.094112	-0.726894	-0.124115
C	-2.855137	-0.829549	-1.705896
C	-4.221597	-0.375849	-1.626048
C	4.150821	2.058532	-0.029739
C	-0.652986	-2.902230	-0.804208
C	2.428807	-0.152179	0.299365
C	1.686701	-2.486313	-0.456737
C	-4.772613	-0.258492	2.072070
C	0.655083	-3.350858	-0.793797
C	-6.254154	0.267834	-0.395114
C	4.237252	4.185039	0.988423
C	4.734101	4.745396	2.275221
C	5.485813	5.834568	2.355483
H	6.533100	1.122095	-0.913060
H	6.077508	-0.571261	-1.092002
H	5.272346	0.670395	-2.065014
H	4.561809	0.349661	2.199836
H	5.464393	-0.886980	1.319635
H	6.165194	0.703629	1.561666
H	-0.132727	0.299547	0.133653
H	-4.730773	-0.181827	-2.556617
H	-1.452867	-3.583272	-1.063235
H	-3.991291	-0.026672	2.785403
H	-5.453353	0.582435	2.074361
H	-5.289800	-1.156864	2.400759
H	0.871511	-4.381215	-1.039658
H	3.147221	4.252109	0.937746
H	4.654523	4.716641	0.130593
H	4.408105	4.239964	3.179346
H	5.781833	6.244963	3.312172
H	5.816991	6.368988	1.472660

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C26	1.725594
F2	C29	1.334926
F3	C29	1.327449
F4	C29	1.333696
O5	C25	1.317509
O5	C13	1.441799
O6	C30	1.439952
O6	C23	1.316041
O7	C16	1.209630
O8	C21	1.212653
O9	C23	1.204210
O10	C25	1.206405
N11	C14	1.427525
N11	C16	1.382371
N11	C21	1.389941
N12	C27	1.465398
N12	C15	1.372409
N12	C16	1.382022
C13	C17	1.523006
C13	C18	1.520417
C13	C23	1.532259
C14	C20	1.379639
C14	C24	1.384105
C15	C22	1.341639
C15	C29	1.516195
C17	H33	1.089864
C17	H35	1.089806
C17	H34	1.090421
C18	H38	1.089220
C18	H37	1.090427
C18	H36	1.088121
C19	C26	1.395334
C19	C20	1.392109
C19	C25	1.487626
C20	H39	1.082350
C21	C22	1.442024
C22	H40	1.078361
C24	C28	1.382903
C24	H41	1.081999
C26	C28	1.387546
C27	H42	1.083074
C27	H43	1.081929
C27	H44	1.087470
C28	H45	1.081168
C30	C31	1.488861
C30	H47	1.092057
C30	H46	1.093268
C31	C32	1.325824
C31	H48	1.085899
C32	H50	1.083817
C32	H49	1.082269

Solvation input


CPCM Dielectric	-0.04687886Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.81584563	Eh
Nuclear Repulsion	3447.73187199	Eh
Electronic Energy	-5541.54771761	Eh
One Electron Energy	-9733.37479305	Eh
Two Electron Energy	4191.82707543	Eh
Potential Energy	-4180.64208696	Eh
Kinetic Energy	2086.82624133	Eh
Virial Ratio	2.00334939
Dispersion correction	-0.026511416	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.08886	-50.67251	-0.58365
y	20.57382	-20.47364	0.10018
z	13.53342	-12.38219	1.15123
μ [Debye]			3.29064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81584563	Eh
Final Single Point Energy	-2093.84235704
CPCM Dielectric	-0.04687886	Eh
Nuclear Repulsion	3447.73187199	Eh
Dispersion correction	-0.026511416	Eh

Report data

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